Data of inherent structural descriptors via machine learning

These are the data of the manuscript "Inherent structural descriptors via machine learning" with the DOI: 10.1088/1361-6633/add95b Structures.tar.gz contains the Au strcutures (quenched and non-quenched) for each temperature of the PTMD simulations. These are the strcutures used to train the Au147 autoencoder. Bradykinin_Centroids.tar.gz contains the Bradykinin structures that are closest to the centroid of each cluster reported in the manuscript. The code used to train the autoencoder in the manuscript and tutorials are available at the Github reporsitory https://github.com/etela995/PyISV